GENERAL INFO

Title: 36-IPr-I3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116453
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C71H76BBr3CuF18N11
Calculation type: Single point Structure
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -13087.6895182 Eh
Zero-point correction 1.393453 Eh
Thermal correction to Energy 1.500720 Eh
Thermal correction to Enthalpy 1.501664 Eh
Thermal correction to Gibbs Free Energy 1.240428 Eh
Sum of electronic and zero-point Energies -13086.296065 Eh
Sum of electronic and thermal Energies -13086.188799 Eh
Sum of electronic and thermal Enthalpies -13086.187854 Eh
Sum of electronic and thermal Free Energies -13086.449090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4300 3.0369 6.9740 15.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-629.4786 -629.2988 -604.4346 -0.6756 -18.5133 -17.5784

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